Receptor
PDB id Resolution Class Description Source Keywords
2VU9 1.6 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF BOTULINUM NEUROTOXIN SEROTYPE A BINDING DOMAIN IN COMPLEX WITH GT1B CLOSTRIDIUM BOTULINUM HYDROLASE METALLOPROTEASE NEUROTOXIN GANGLIOSIDE METAL-BTOXIN PROTEASE MEMBRANE RECEPTOR SECRETED
Ref.: CRYSTAL STRUCTURE OF BOTULINUM NEUROTOXIN TYPE A IN WITH THE CELL SURFACE CO-RECEPTOR GT1B- INSIGHT INT TOXIN-NEURON INTERACTION. PLOS PATHOG. V. 4 E129 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL BGC GAL SIA NGA SIA A:2301;
Valid;
none;
submit data
1288.13 n/a O=C([...
MG A:2298;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TPC 2 Å EC: 3.4.24.69 BINDING DOMAIN OF BONT/A COMPLEXED WITH GANGLIOSIDE CLOSTRIDIUM BOTULINUM BINDING DOMAIN LECTIN GANGLIOSIDE BINDING HYDROLASE
Ref.: GLYCANS CONFER SPECIFICITY TO THE RECOGNITION OF GA RECEPTORS BY BOTULINUM NEUROTOXIN A. J. AM. CHEM. SOC. V. 139 218 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TPC Kd = 0.3 mM GAL SIA NGA GAL SIA n/a n/a
2 2VU9 - GAL BGC GAL SIA NGA SIA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TPC Kd = 0.3 mM GAL SIA NGA GAL SIA n/a n/a
2 2VU9 - GAL BGC GAL SIA NGA SIA n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FV3 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
2 1YYN - SIA SIA GLA BGC n/a n/a
3 1DLL - LAT C12 H22 O11 C([C@@H]1[....
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
7 1YXW - TYR GLU TRP n/a n/a
8 3HN1 - SIA SIA n/a n/a
9 1DIW - GAL C6 H12 O6 C([C@@H]1[....
10 2VU9 - GAL BGC GAL SIA NGA SIA n/a n/a
11 3RSJ - GAL SIA NGA GAL SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL BGC GAL SIA NGA SIA; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA SIA GAL NGA 1 1
2 GAL BGC GAL SIA NGA SIA 1 1
3 BGC GAL SIA NGA GAL 0.917431 1
4 GAL NGA GAL BGC SIA 0.917431 1
5 SIA GAL BGC NGA GAL 0.917431 1
6 GAL NGA SIA GAL BGC 0.917431 1
7 SIA GAL NGA GAL 0.895238 1
8 GAL NGA GAL SIA 0.895238 1
9 GAL SIA NGA GAL SIA 0.842593 1
10 BGC SIA GAL 0.836538 0.961538
11 SIA GAL BGC 0.836538 0.961538
12 BGC GAL SIA 0.836538 0.961538
13 GLA GLC SIA 0.836538 0.961538
14 SIA GAL GLC 0.836538 0.961538
15 SIA BGC GAL 0.836538 0.961538
16 GAL BGC SIA 0.836538 0.961538
17 GAL BGC SIA NGA 0.80531 1
18 SIA GAL BGC NGA 0.80531 1
19 BGC GAL SIA NGA 0.80531 1
20 SIA SIA GAL NGA GAL 0.789916 0.981132
21 BGC GAL SIA NGA GAL SIA 0.76378 0.852459
22 GAL SIA NGA GAL 0.761062 1
23 SIA SIA GAL NGA GAL SIA 0.752066 0.981132
24 SIA SIA GLA BGC 0.737288 0.981132
25 BGC SIA SIA GAL 0.737288 0.981132
26 MN0 GAL GLC 0.723214 0.924528
27 SIA GAL SIA BGC NGA 0.716535 0.981132
28 SIA GAL SIA GLC NGA 0.716535 0.981132
29 NAG SIA GAL 0.705357 1
30 SIA GAL NAG 0.705357 1
31 SLT 0.702703 0.942308
32 NGA GAL SIA 0.696429 1
33 SIA GAL A2G 0.696429 1
34 BGC GAL CEQ SLB NGA GAL SIA SIA 0.693431 0.866667
35 NAG GAL NGC 0.65 0.962264
36 SIA GAL NGS 0.647541 0.8125
37 SIA GAL NGA 0.641026 1
38 SIA GAL NAG SIA 0.639344 0.981132
39 SIA GAL NDG FUC 0.624 1
40 NDG FUC SIA GAL 0.624 1
41 SIA GAL NAG FUC 0.624 1
42 NAG FUC SIA GAL 0.624 1
43 SIA GAL MAG FUC 0.624 0.962264
44 SIA GLA NAG FUC 0.624 1
45 FUC NDG GAL SIA 0.624 1
46 SIA GAL NDG SIA 0.612903 0.945455
47 SIA GAL 0.605505 0.961538
48 SIA GAL NAG GAL GLC 0.598485 0.981132
49 SIA GAL NAG GAL BGC 0.598485 0.981132
50 BGC GAL NAG SIA GAL 0.598485 0.981132
51 BGC 18C GAL NGA SIA GAL 0.593548 0.83871
52 4U2 0.588235 0.980769
53 NGC GAL NGA POL AZI 0.583333 0.784615
54 SIA GLA NGS FUC 0.577778 0.8125
55 Z3Q GAL 5N6 0.568182 0.83871
56 4U0 0.560976 0.924528
57 SIA 2FG NAG 0.552 0.928571
58 SIA 2FG 0.547826 0.892857
59 SIA NAG GAL GAL 0.542636 0.981132
60 5N6 GAL 0.542373 0.962264
61 SIA SIA GAL 0.536585 0.981132
62 SIA GAL BGC 16C 0.530201 0.83871
63 NGC MBG 0.525424 0.907407
64 SIA GAL SIA BGC NGA CEQ 0.519737 0.8
65 NAG GAL SIA 0.519685 0.981132
66 BGC 18C GAL SIA 0.513158 0.83871
67 SIA NAG GAL 0.503876 0.945455
68 SIA GAL NAG GAL 0.503704 0.981132
69 GAL NAG SIA GAL 0.503704 0.981132
70 GAL TNR SIA 0.496241 0.962963
71 BGC GAL NAG GAL 0.491228 0.865385
72 LAT NAG GAL 0.491228 0.865385
73 GAL NAG GAL BGC 0.491228 0.865385
74 GAL NGA GLA BGC GAL 0.487179 0.865385
75 GAL SIA 0.474576 0.943396
76 4U1 0.473282 0.962264
77 FUC GAL NAG GAL BGC 0.440945 0.884615
78 SIA CMO 0.427273 0.87037
79 NAG GAL BGC 0.423729 0.865385
80 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.422078 0.962963
81 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.422078 0.962963
82 NGA GLA GAL BGC 0.418033 0.865385
83 BGC GAL NAG GAL FUC FUC 0.416667 0.903846
84 GLC GAL NAG GAL FUC FUC 0.416667 0.903846
85 GLA GAL NAG FUC GAL GLC 0.413534 0.884615
86 GLC GAL NAG GAL 0.409836 0.865385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TPC; Ligand: GAL SIA NGA GAL SIA; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5tpc.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HJR APR 0.03675 0.4027 1.21951
2 2VBF TPP 0.02319 0.41628 1.88235
3 2PX6 DH9 0.01658 0.41383 2.8481
4 2PHN GDP 0.03496 0.40237 3.14961
5 4M7V RAR 0.02011 0.41896 3.42857
6 4M7V NAP 0.02013 0.41196 3.42857
7 4EJN 0R4 0.004589 0.44864 3.76471
8 1ZPD DPX 0.01118 0.43797 3.76471
9 5JO1 6LM 0.01892 0.40419 4.86486
10 1MID LAP 0.01409 0.40316 9.89011
11 2W9S NDP 0.02143 0.41203 9.93789
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